1-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride

C16H21ClF2N4O3S — CID 120894653

IUPAC1-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1S(=O)(=O)c1ccc(OCC(F)F)cc1
InChIInChI=1S/C16H20F2N4O3S.ClH/c1-21-8-7-20-16(21)14-10-19-6-9-22(14)26(23,24)13-4-2-12(3-5-13)25-11-15(17)18;/h2-5,7-8,14-15,19H,6,9-11H2,1H3;1H
InChIKeyXRXIFABGAWQAPP-UHFFFAOYSA-N
MW422.89 g/mol
LogP1.82
Rot. Bonds6

About 1-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride

1-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride (PubChem CID 120894653) has the molecular formula C16H21ClF2N4O3S and a molecular weight of 422.89 g/mol. Its IUPAC name is 1-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
PubChem CID120894653
Molecular FormulaC16H21ClF2N4O3S
Molecular Weight422.89 g/mol
Exact Mass422.10
IUPAC Name1-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1S(=O)(=O)c1ccc(OCC(F)F)cc1
InChIInChI=1S/C16H20F2N4O3S.ClH/c1-21-8-7-20-16(21)14-10-19-6-9-22(14)26(23,24)13-4-2-12(3-5-13)25-11-15(17)18;/h2-5,7-8,14-15,19H,6,9-11H2,1H3;1H
InChIKeyXRXIFABGAWQAPP-UHFFFAOYSA-N
XLogP1.82
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-ethoxyphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894665
1-(4-ethylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120895239
1-(3-fluoro-4-methoxyphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894875
1-[4-(2-methoxyethyl)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894479
1-(3,4-difluorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894696
1-(3-fluoro-5-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894523
2-(1-methylimidazol-2-yl)-1-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine;hydrochloride
CID 120895131
1-(3-bromo-4-methylphenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine
CID 120894630
3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 120894798
methyl 2-methyl-5-[2-(1-methylimidazol-2-yl)piperazin-1-yl]sulfonylbenzoate;hydrochloride
CID 120894961
4-[2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethoxy]benzenesulfonamide;hydrochloride
CID 120870468
1-(2-chlorophenyl)sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120894581

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
The IUPAC name of 1-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride (CID 120894653) is 1-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride.
What is the SMILES notation for 1-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
The canonical SMILES for 1-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride is Cl.Cn1ccnc1C1CNCCN1S(=O)(=O)c1ccc(OCC(F)F)cc1.
What is the InChIKey of 1-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
The InChIKey is XRXIFABGAWQAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4O3S.ClH/c1-21-8-7-20-16(21)14-10-19-6-9-22(14)26(23,24)13-4-2-12(3-5-13)25-11-15(17)18;/h2-5,7-8,14-15,19H,6,9-11H2,1H3;1H.
What are the key properties of 1-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride?
1-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride has a molecular weight of 422.89 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride is sourced from PubChem (CID 120894653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).